Rotational insertion bias: a novel method for simulating dense phases of structured particles, with particular application to water
作者:
RogerF. Cracknell,
David Nicholson,
NevilleG. Parsonage,
Huw Evans,
期刊:
Molecular Physics
(Taylor Available online 1990)
卷期:
Volume 71,
issue 5
页码: 931-943
ISSN:0026-8976
年代: 1990
DOI:10.1080/00268979000102241
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A novel method has been developed to bias the insertion of structured particles into dense phases during grand canonical and Gibbs ensemble Monte Carlo simulations. The method biases the orientation rather than the position of a trial insertion. The method has been shown to increase the acceptance rate by a factor of two. It has been used in Gibbs ensemble simulations of TIPS2 and TIP4P water at and above ambient temperature, and points on a coexistence curve have been simulated. The TIP4P model has been shown to reproduce experimental data much more closely than the TIPS2 model.
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